66865189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 8 6 6 7 8 9 11 12 10 13 14 10 19 20 16 21 17 22 15 23 15 24 25 18 26 18 27 28 1 1 2 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 9 5 19 10 6 20 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 2.0103 2.1773 0.9607 2.1971 -2.8379 0.9292 2.7566 2.8295 -1.5336 -0.3457 -2.9627 -3.964 3.9487 4.0215 4.5812 -4.2136 -5.2149 -5.3398 -1.5503 -0.2582 -2.118 -3.8864 4.3981 4.5275 5.5094 -4.3122 -6.092 -6.314 -2.7299 2.5795 -0.4889 -0.0638 -0.0289 -0.2041 -1.1723 1.177 -0.1664 -0.0196 0.6667 -0.5924 -1.0402 1.3092 0.2006 0.7988 -0.4605 0.2352 -0.4226 0.2095 1.1389 -1.1393 -1.8938 2.2689 0.3036 1.3443 -0.8993 0.3389 -0.3294 0.9367 2.1907 0.2425 0.2512 0.9987 -0.3928 0.1656 0.8798 0.2508 -0.9513 0.851 -1.105 -0.5465 -1.1817 -1.5542 0.2483 -0.9544 1.937 -0.805 -1.4443 1.7876 -1.6062 -0.6163 -1.7362 -2.4882 0.7151 -1.4231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC482500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.2228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17313098627483544229 10670039 82 16226048834358016702 12236239 1 16917358029952802872 12553582 1 16486969566611151931 12670546 177 18408601487515023967 12730499 353 18335710463315095299 128620 24 17675925404481397471 13836976 161 18131354111443359046 15188451 53 11887657465307757965 15210252 30 17313107432156484668 15961568 22 17095530646628977220 16752209 62 16414918539583533515 17844677 252 18272093794922685193 1813 80 16917077641582108816 18186145 218 18334014995136880257 18915474 69 17060334162631778861 200 152 17918279731268116921 20645477 70 18343027661758752038 21637258 2 16056606387873653716 221357 26 18411980243739737693 22289505 5 18335415738422409220 2255824 54 16701727358463343049 22646028 1 16128654150393836853 22646028 28 15195563502838490765 23402655 69 18409732854492922780 235170 7 18333731291183029839 23557571 272 17749398087380433163 23559900 14 17531240621721125162 23590187 302 18342458136231116208 23596394 208 18409446955779232895 2838139 119 16735259234192021012 3004659 81 16128662959113616444 3060560 45 18342459261918658366 3268164 11 17240475944972975783 341906 21 16370716037516608869 3472631 163 16515693272430501591 34797466 226 18040725787724254351 351380 3 16630528427599576511 4028521 119 17894912923356125197 42 15 11455891364755174123 465052 167 15626223554638145813 4990 188 18259987063086905618 5104073 3 16226321505221859233 5281201 14 18411139108474687381 5924683 9 9439101158302649973 59682541 52 18197478668229519357 7471813 234 17275109422891871024 7808743 9 16878797143733933836 960060 61 17846493729824800637 9841814 1 15554436397258160026 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.3 11.39 1.9 1.43 10.49 0.11 0.14 -0.42 -4.46 -2.64 0.11 0.33 -0.09 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 773.381 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 6 3 2 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 0.09 5 0.03 6 0.47 7 0.18 8 0.18 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 6 4 7 8 13 14 15 rings 6 5 11 12 16 17 18 rings 18 0 0 0 1 0 1 0 1 1